ethyl 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 397711
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-2-31-26(30)27(15-9-12-21-10-5-3-6-11-21)16-18-28(19-17-27)25(29)24-20-23(24)22-13-7-4-8-14-22/h3-8,10-11,13-14,23-24H,2,9,12,15-20H2,1H3/t23-,24+/m0/s1
• InChIKey: ZEFCAYNEMRNOPS-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2170196
• LogD (pH = 7.4): 5.21702
• Log P: 5.21702
• 摩尔折射率: 122.6007 cm^3
• 极化性: 47.99291 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -6.29
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7